Bovine Metabolome Database: Showing metabocard for TG(15:0/21:0/i-12:0) (BMDB0084289)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 08:08:09 UTC

Update Date

2020-04-22 18:05:06 UTC

BMDB ID

BMDB0084289

Secondary Accession Numbers

BMDB84289

Metabolite Identification

Common Name

TG(15:0/21:0/i-12:0)

Description

TG(15:0/21:0/i-12:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(15:0/21:0/i-12:0) is made up of one pentadecanoyl(R1), one heneicosanoyl(R2), and one 10-methylundecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-pentadecanoyl-2-heneicosyloyl-3-isododecanoyl-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
TAG(15:0/21:0/i-12:0)	Lipid Annotator, HMDB
TG(15:0/21:0/i-12:0)	Lipid Annotator
TG(48:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
Tracylglycerol(48:0)	Lipid Annotator, HMDB
Tracylglycerol(15:0/21:0/i-12:0)	Lipid Annotator, HMDB
TAG(48:0)	Lipid Annotator, HMDB

Chemical Formula

C₅₁H₉₈O₆

Average Molecular Weight

807.339

Monoisotopic Molecular Weight

806.736340876

IUPAC Name

(2S)-1-[(10-methylundecanoyl)oxy]-3-(pentadecanoyloxy)propan-2-yl henicosanoate

Traditional Name

(2S)-1-[(10-methylundecanoyl)oxy]-3-(pentadecanoyloxy)propan-2-yl henicosanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C51H98O6/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-36-40-44-51(54)57-48(46-56-50(53)43-39-35-32-31-33-37-41-47(3)4)45-55-49(52)42-38-34-29-27-25-18-16-14-12-10-8-6-2/h47-48H,5-46H2,1-4H3/t48-/m0/s1

InChI Key

SWKDWMIEEOAAAD-DYVQZXGMSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.48	ALOGPS
logP	18.77	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	49	ChemAxon
Refractivity	241.24 m³·mol⁻¹	ChemAxon
Polarizability	109.18 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-2dcd9d1c90fb060e2d76	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-2dcd9d1c90fb060e2d76	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0api-0000999070-f210316f9880728953a1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-497b97a123d4ddbee56b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-497b97a123d4ddbee56b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0dw0-0090990090-fde2ccdbdd7ecade2631	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-c9b5cf0ac5a5011ec584	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-c9b5cf0ac5a5011ec584	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0api-0111999070-2dd9b18fb25458e7d9d0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-feacb9716f0cce2e39b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-feacb9716f0cce2e39b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000090-feacb9716f0cce2e39b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9114111380-f1605cafbbc9259742b5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9103001200-44c16e572bfeabbf847a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9436001000-f863d460e0702463da2b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0342330090-b405c9f85a172acea881	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zi3-0289010000-02323ea3dc418ba62e63	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kbg-1798000000-7418bce33ffa9f7fc527	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0102902

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB074726

KNApSAcK ID

Not Available

Chemspider ID

74866847

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131811053

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for TG(15:0/21:0/i-12:0) (BMDB0084289)

Structure for BMDB0084289 (TG(15:0/21:0/i-12:0))